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MMsINC code: MMs02298913

Type: Tautomer
Formula: C₁₇H₁₅N₃

SMILES:

N12C(=NCCC1)c1c(N=C2c2ccccc2)cccc1

InChI:

InChI=1/C17H15N3/c1-2-7-13(8-3-1)16-19-15-10-5-4-9-14(15)17-18-11-6-12-20(16)17/h1-5,7-10H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0168 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.29874	SlogP: 3.2308	Reactive groups: 0

Topological Properties
Globularity: 0.0566975	Sterimol/B1: 2.87334	Sterimol/B2: 3.36308	Sterimol/B3: 3.73909
Sterimol/B4: 6.96869	Sterimol/L: 14.2042

Surface and Volume Properties
Accessible surface: 481.861	Positive charged surface: 313.054	Negative charged surface: 168.807	Volume: 260.75
Hydrophobic surface: 453.017	Hydrophilic surface: 28.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02298912
NCID-ZINC01662067